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A topological isomer of the Au25(SR)18 nanocluster

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Energetically low-lying structural isomers of the much-studied thiolate-protected gold cluster Au25(SR)18 are discovered from extensive (80 ns) molecular dynamics (MD) simulations using the reactive molecular force field ReaxFF and confirmed by density functional theory (DFT). A particularly interesting isomer is found, which is topologically connected to the known crystal structure by a low-barrier collective rotation of the icosahedral Au13 core. The isomerization takes place without breaking of any Au–S bonds. The predicted isomer is essentially iso-energetic with the known Au25(SR)18 structure, but has a distinctly different optical spectrum. It has a significantly larger collision cross-section as compared to that of the known structure, which suggests it could be detectable in gas phase ion-mobility mass spectrometry.

Graphical abstract: A topological isomer of the Au25(SR)18− nanocluster

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Article information

08 May 2020
09 Jun 2020
First published
09 Jun 2020

Chem. Commun., 2020, Advance Article
Article type

A topological isomer of the Au25(SR)18 nanocluster

M. F. Matus, S. Malola, E. Kinder Bonilla, B. M. Barngrover, C. M. Aikens and H. Häkkinen, Chem. Commun., 2020, Advance Article , DOI: 10.1039/D0CC03334K

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